2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide

C23H24F2N4O2S — CID 165412801

IUPAC2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCS(=O)(=O)CC3)C2)c(F)c1
InChIInChI=1S/C23H24F2N4O2S/c1-15-20(21(28-27-15)16-2-7-26-8-3-16)17-12-18(24)22(19(25)13-17)29-9-4-23(14-29)5-10-32(30,31)11-6-23/h2-3,7-8,12-13H,4-6,9-11,14H2,1H3,(H,27,28)
InChIKeyZTQLTVVZCKVDKJ-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.13
Rot. Bonds3

About 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide

2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide (PubChem CID 165412801) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide
PubChem CID165412801
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC Name2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCS(=O)(=O)CC3)C2)c(F)c1
InChIInChI=1S/C23H24F2N4O2S/c1-15-20(21(28-27-15)16-2-7-26-8-3-16)17-12-18(24)22(19(25)13-17)29-9-4-23(14-29)5-10-32(30,31)11-6-23/h2-3,7-8,12-13H,4-6,9-11,14H2,1H3,(H,27,28)
InChIKeyZTQLTVVZCKVDKJ-UHFFFAOYSA-N
XLogP4.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide?
The IUPAC name of 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide (CID 165412801) is 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide.
What is the SMILES notation for 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide?
The canonical SMILES for 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide is Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCS(=O)(=O)CC3)C2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide?
The InChIKey is ZTQLTVVZCKVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c1-15-20(21(28-27-15)16-2-7-26-8-3-16)17-12-18(24)22(19(25)13-17)29-9-4-23(14-29)5-10-32(30,31)11-6-23/h2-3,7-8,12-13H,4-6,9-11,14H2,1H3,(H,27,28).
What are the key properties of 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide?
2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide has a molecular weight of 458.53 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8λ6-thia-2-azaspiro[4.5]decane 8,8-dioxide is sourced from PubChem (CID 165412801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).